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Mechanistic investigation of [2+2] cycloaddition reactions of keteniminium salts :|probing their applications in synthesis

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dc.contributor Graduate Program in Chemistry.
dc.contributor.advisor Çatak, Şaron.
dc.contributor.author Horoz, Beyza.
dc.date.accessioned 2023-03-16T11:01:09Z
dc.date.available 2023-03-16T11:01:09Z
dc.date.issued 2021.
dc.identifier.other CHEM 2021 H77
dc.identifier.uri http://digitalarchive.boun.edu.tr/handle/123456789/14412
dc.description.abstract This thesis has two main parts, involving theoretical studies based on Density Functional Theory (DFT), related to [2+2] cycloaddition reactions of keteniminium salts, (KI)s, and their applications in industry. In the first part, the [2+2] cycloaddition reactions between KIs and alkenes were modeled to examine the mechanistic aspects of the reaction with respect to varying substitution patterns of alkenes. Moreover, the reactivity of KIs toward [2+2] cy cloaddition was evaluated by differing substitution on KIs. Energetic analysis and conceptual DFT methods were used to rationalize the difference in reactivity of KIs. This study aims to provide know-how to experimental studies that use keteniminium salts as key intermediates. In the second part, DFT studies conducted in collaboration with industry were presented. First, the reaction mechanism that leads to the formation of zealactone 1a/b was modeled. Second, the reactivity of vinyl-acetylenyl ketene toward olefins was compared. Finally, geometry optimizations of KI-enamine structures were performed to analyze reactivity patterns in relation to coplanarity
dc.format.extent 30 cm.
dc.publisher Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2021.
dc.subject.lcsh Chemistry, Organic.
dc.subject.lcsh Density functionals.
dc.title Mechanistic investigation of [2+2] cycloaddition reactions of keteniminium salts :|probing their applications in synthesis
dc.format.pages xviii, 161 leaves ;


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